[Pw_forum] Soc

[ashkan shekaari]

Dear experts,

1- Is adding
 lspinorb=true
 noncolin=true
enough to have a full spin orbit coupling?

2- Regardless of SOI, what are the other kinds of interaction Q.E. is able
to compute for a given system such as monolayer MoS2?
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Re: [Pw_forum] wrong representation in qe-6.0: Bad but working solution

[Lorenzo Paulatto]

I have a personalised version of the random_matrix routine that fills it
with normal-distributed numbers. This in theory should cause the
eigenvalues to be uniformly spaced. I have never uploaded it because I have
no proof that it works better than the usual one, but if someone wants to
try it in some difficult corner case, please contact me

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 15 Nov 2016 2:07 p.m., "Antoine JAY" 
wrote:

> To avoid this error message and to be able to do the phonon calculation
> without modifying the file "random_matrix.f90", I slightly modified the
> last decimals of the input atomic positions and lattice parameters.
> This does not change significantly the the inter atomic forces which are
> still quite null (<10^-5 Ry/au) nor the stress tensor, but this noise is
> enough to separate non-degenerated modes.
>
> Antoine Jay
>
>
>
> Answering myself: later, for a specific k-point. Quick example showing the
> problem attached.
>
>
> Paolo
>
> On Tue, Nov 8, 2016 at 7:12 PM, Paolo Giannozzi 
> wrote:
>
> > When does this happen? at the beginning of the phonon calculation or
> later?
> >
> > Paolo
> >
> > On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY <
> antoine@polytechnique.edu
> > > wrote:
> >
> >> Hello community & developers,
> >>
> >> Performing phonons on gamma-boron at 30 GPa (using GGA), I have this
> >> message:
> >>  from set_irr_sym_new : error #  2111
> >>  wrong representation
> >>
> >> I send down the atomic positions as I know from previous mail (Lorenzo
> >> Paulatto 2012-07-23) that you need some tests to find a reliable way to
> >> generate the initial random pseudo-dynamical matrix (random_matrix.f90).
> >> Lattice and atomic positions are already converged.
> >>
> >> Increasing the threshold 10^-6 to 10^-4 line 156 and 158  of
> >> set_irr_sym.f90
> >> does not solve this issue.
> >>
> >> Do you have any other suggestion?
> >>
> >> Thank you very much
> >>
> >> Antoine Jay
> >>
> >> 
> >> calculation = 'scf',
> >> prefix  = '$name.$Pression',
> >> tstress = .true.,
> >> tprnfor = .true.,
> >> pseudo_dir  = '$PSEUDO_DIR/',
> >> outdir  = '$TMP_DIR/',
> >> etot_conv_thr=1.0d-6,
> >> forc_conv_thr=1.0d-4,
> >> nstep=1400,
> >> wf_collect=.true.
> >> /
> >> 
> >> ibrav =8
> >> celldm(1) = 9.213227
> >> celldm(2) = 1.113897
> >> celldm(3) = 1.365520
> >> nat=  28,
> >> ntyp= 5,
> >> ecutwfc =80,
> >> /
> >>  
> >> diagonalization='david'
> >> mixing_beta = 0.7
> >> conv_thr =  1.0d-13
> >>
>
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[Pw_forum] Hpsi

[ashkan shekaari]

Dear Nicola Marzari,

If I want to add a term to the Hamiltonian of a given system, which
line/lines of h_psi.f90 must be modified and how?
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[Pw_forum] Urgent

[ashkan shekaari]

Dear Paolo Giannozzi,

If I want to add a term to the Hamiltonian of a given system, which
line/lines of h_psi.f90 must be modified and how?
*--*
*Regards,*
*Ashkan Shekaari*
*Plasma Physics Research Center*
*Science and Research Branch*
*I A U, 14778-93855 Tehran, Iran.*
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Re: [Pw_forum] wrong representation in qe-6.0: Bad but working solution

[Antoine JAY]

To avoid this error message and to be able to do the phonon calculation
without modifying the file "random_matrix.f90", I slightly modified the
last decimals of the input atomic positions and lattice parameters.
This does not change significantly the the inter atomic forces which are
still quite null (<10^-5 Ry/au) nor the stress tensor, but this noise is
enough to separate non-degenerated modes.

Antoine Jay



Answering myself: later, for a specific k-point. Quick example showing the
problem attached.


Paolo

On Tue, Nov 8, 2016 at 7:12 PM, Paolo Giannozzi 
wrote:

> When does this happen? at the beginning of the phonon calculation or later?
>
> Paolo
>
> On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY  > wrote:
>
>> Hello community & developers,
>>
>> Performing phonons on gamma-boron at 30 GPa (using GGA), I have this
>> message:
>>  from set_irr_sym_new : error #  2111
>>  wrong representation
>>
>> I send down the atomic positions as I know from previous mail (Lorenzo
>> Paulatto 2012-07-23) that you need some tests to find a reliable way to
>> generate the initial random pseudo-dynamical matrix (random_matrix.f90).
>> Lattice and atomic positions are already converged.
>>
>> Increasing the threshold 10^-6 to 10^-4 line 156 and 158  of
>> set_irr_sym.f90
>> does not solve this issue.
>>
>> Do you have any other suggestion?
>>
>> Thank you very much
>>
>> Antoine Jay
>>
>> 
>> calculation = 'scf',
>> prefix  = '$name.$Pression',
>> tstress = .true.,
>> tprnfor = .true.,
>> pseudo_dir  = '$PSEUDO_DIR/',
>> outdir  = '$TMP_DIR/',
>> etot_conv_thr=1.0d-6,
>> forc_conv_thr=1.0d-4,
>> nstep=1400,
>> wf_collect=.true.
>> /
>> 
>> ibrav =8
>> celldm(1) = 9.213227
>> celldm(2) = 1.113897
>> celldm(3) = 1.365520
>> nat=  28,
>> ntyp= 5,
>> ecutwfc =80,
>> /
>>  
>> diagonalization='david'
>> mixing_beta = 0.7
>> conv_thr =  1.0d-13
>>

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Re: [Pw_forum] nr fixed in q_gen subroutine : give wrong total_weight

[Antoine JAY]

Dear Paolo Giannozzi and community,

This 4*4*4 is important because it modifies the "total_weight" variable.

Example:
I did an interpolation  of a 5^3 q-mesh to calculate the phonon DOS.
I get the error message:

frc_blk, wrong total_weight

because the condition
ABS(total_weight-nr1*nr2*nr3).GT.1.0d-8)   of matdyn.f90/subroutine frc_blk
is not fulfilled.
in frc_blk, nr1, nr2 and nr3 have been changed through read_ifc_param and
are each 5 as asked in ph.in.

But the total_weight was 124.1 and not 125.
This is due to the fact that total_weight is calculated through variables
that are in the subroutine q_gen which uses fixed nr:
INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4

When I change in q_gen
INTEGER, PARAMETER:: nr1=5, nr2=5, nr3=5

the total_weight changes and is exactly 125
and the condition was fulfilled so that the phonon DOS run without any error.

What hypothesis did you do to keep these variables fixed?
Am I doing something wrong?


Antoine JAY






I think 4x4x4 is not directly related to the q-point grid, but to the
maximum size of the supercell (if you want to build a supercell with force
constants computed in the unit cell. It was used once upon a time in
GaAs/AlAs heterostructure, I think)


Paolo

On Tue, Nov 15, 2016 at 9:00 AM, Antoine JAY 
wrote:

> Dear community and developers,
>
> Looking at the code of qe_6.0
>
> I am wondering why in PHonon/PH/matdyn.f90
> subroutine q_gen
>
> the values nr1, nr2 and nr4 are fixed to be 4:
> INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4
>
> whereas they should be fixed as nr1=nq1, nr2=nq2, and nr3=nq3.
> as done by the first call of read_ifc_param(nr1, nr2, nr3).
>
> Is there a physical meaning?
> Is this subroutine right if someone don't whant a 4^3 q-mesh?
>
> Antoine Jay

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[Pw_forum] Thank you Paolo

[Dr. K. C. Bhamu]

Dear Dr. Paolo
thank you very much,

now my problem "ev.x" has been solved.

Kind regards
Bhamu
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Re: [Pw_forum] regarding ev.x program

[Paolo Giannozzi]

On Sat, Nov 12, 2016 at 7:28 PM, Dr. K. C. Bhamu 
wrote:

>>>I replaced ev.f90 with that of you provided but the issue is still same.
> Should I recompile the program?
>

of course you should

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] qe_6.0 nr fixed in q_gen subroutine

[Paolo Giannozzi]

I think 4x4x4 is not directly related to the q-point grid, but to the
maximum size of the supercell (if you want to build a supercell with force
constants computed in the unit cell. It was used once upon a time in
GaAs/AlAs heterostructure, I think)

Paolo

On Tue, Nov 15, 2016 at 9:00 AM, Antoine JAY 
wrote:

> Dear community and developers,
>
> Looking at the code of qe_6.0
>
> I am wondering why in PHonon/PH/matdyn.f90
> subroutine q_gen
>
> the values nr1, nr2 and nr4 are fixed to be 4:
> INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4
>
> whereas they should be fixed as nr1=nq1, nr2=nq2, and nr3=nq3.
> as done by the first call of read_ifc_param(nr1, nr2, nr3).
>
> Is there a physical meaning?
> Is this subroutine right if someone don't whant a 4^3 q-mesh?
>
> Antoine Jay
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] qe_6.0 nr fixed in q_gen subroutine

[Antoine JAY]

Dear community and developers,

Looking at the code of qe_6.0

I am wondering why in PHonon/PH/matdyn.f90
subroutine q_gen

the values nr1, nr2 and nr4 are fixed to be 4:
INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4

whereas they should be fixed as nr1=nq1, nr2=nq2, and nr3=nq3.
as done by the first call of read_ifc_param(nr1, nr2, nr3).

Is there a physical meaning?
Is this subroutine right if someone don't whant a 4^3 q-mesh?

Antoine Jay

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